| The role of ligand efficiency metrics in drug discovery AL Hopkins, GM Keserü, PD Leeson, DC Rees, CH Reynolds Nature reviews Drug discovery 13 (2), 105-121, 2014 | 1060 | 2014 |
| An improved set of MNDO parameters for sulfur MJS Dewar, CH Reynolds Journal of computational chemistry 7 (2), 140-143, 1986 | 368 | 1986 |
| Ligand binding efficiency: trends, physical basis, and implications CH Reynolds, BA Tounge, SD Bembenek Journal of medicinal chemistry 51 (8), 2432-2438, 2008 | 308 | 2008 |
| Performance of similarity measures in 2D fragment-based similarity searching: comparison of structural descriptors and similarity coefficients X Chen, CH Reynolds Journal of chemical information and computer sciences 42 (6), 1407-1414, 2002 | 257 | 2002 |
| Drug design: structure-and ligand-based approaches KM Merz Jr, D Ringe, CH Reynolds Cambridge University Press, 2010 | 235* | 2010 |
| Gadolinium-loaded nanoparticles: new contrast agents for magnetic resonance imaging CH Reynolds, N Annan, K Beshah, JH Huber, SH Shaber, RE Lenkinski, ... Journal of the American Chemical Society 122 (37), 8940-8945, 2000 | 223 | 2000 |
| Ligand efficiency and fragment-based drug discovery SD Bembenek, BA Tounge, CH Reynolds Drug discovery today 14 (5-6), 278-283, 2009 | 221 | 2009 |
| 2-Amino-3, 4-dihydroquinazolines as inhibitors of BACE-1 (β-site APP cleaving enzyme): use of structure based design to convert a micromolar hit into a nanomolar lead EW Baxter, KA Conway, L Kennis, F Bischoff, MH Mercken, HL De Winter, ... Journal of medicinal chemistry 50 (18), 4261-4264, 2007 | 184 | 2007 |
| The role of molecular size in ligand efficiency CH Reynolds, SD Bembenek, BA Tounge Bioorganic & medicinal chemistry letters 17 (15), 4258-4261, 2007 | 180 | 2007 |
| Thermodynamics of ligand binding and efficiency CH Reynolds, MK Holloway ACS medicinal chemistry letters 2 (6), 433-437, 2011 | 163 | 2011 |
| Validity of ligand efficiency metrics CW Murray, DA Erlanson, AL Hopkins, GM Keserü, PD Leeson, ... ACS medicinal chemistry letters 5 (6), 616-618, 2014 | 132 | 2014 |
| Crystal structure of a soluble form of human monoglyceride lipase in complex with an inhibitor at 1.35 Å resolution C Schalk‐Hihi, C Schubert, R Alexander, S Bayoumy, JC Clemente, ... Protein Science 20 (4), 670-683, 2011 | 129 | 2011 |
| Free energy perturbation study of octanol/water partition coefficients: Comparison with continuum GB/SA calculations SA Best, KM Merz Jr, CH Reynolds The Journal of Physical Chemistry B 103 (4), 714-726, 1999 | 127 | 1999 |
| Discovery of 2-[3, 5-dichloro-4-(5-isopropyl-6-oxo-1, 6-dihydropyridazin-3-yloxy) phenyl]-3, 5-dioxo-2, 3, 4, 5-tetrahydro [1, 2, 4] triazine-6-carbonitrile (MGL-3196), a … MJ Kelly, S Pietranico-Cole, JD Larigan, NE Haynes, CH Reynolds, ... Journal of medicinal chemistry 57 (10), 3912-3923, 2014 | 119 | 2014 |
| Assigning the protonation states of the key aspartates in β-secretase using QM/MM X-ray structure refinement N Yu, SA Hayik, B Wang, N Liao, CH Reynolds, KM Merz Journal of Chemical Theory and Computation 2 (4), 1057-1069, 2006 | 102 | 2006 |
| A two-state homology model of the hERG K+ channel: application to ligand binding R Rajamani, BA Tounge, J Li, CH Reynolds Bioorganic & medicinal chemistry letters 15 (6), 1737-1741, 2005 | 95 | 2005 |
| Designing diverse and focused combinatorial libraries of synthetic polymers CH Reynolds Journal of Combinatorial Chemistry 1 (4), 297-306, 1999 | 87 | 1999 |
| Theoretical study of the structure and rotational flexibility of diacylhydrazines: Implications for the structure of nonsteroidal ecdysone agonists and azapeptides CH Reynolds, RE Hormann Journal of the American Chemical Society 118 (39), 9395-9401, 1996 | 87 | 1996 |
| Modeling the protonation states of the catalytic aspartates in β-secretase R Rajamani, CH Reynolds Journal of Medicinal Chemistry 47 (21), 5159-5166, 2004 | 86 | 2004 |
| Ground states of molecules. 64.. pi.-Complexes as intermediates in reactions. Biomimetic cyclization MJS Dewar, CH Reynolds Journal of the American Chemical Society 106 (6), 1744-1750, 1984 | 86 | 1984 |
